Geometry & MOs

Info

ID:

165704

PubChem CID:

74585722

Reduced:

N2O4C21H21 (1)

Stoich.:

A2B4C21D21 (1)

Weight, g/mol:

285.111341

ΔHf, kcal/mol:

-88.72

Dipole, Da:

2.34

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.239657

Charge, e:

 0

Chem-info

IUPAC name:

methyl 3-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]benzoate

Drug info:

PubChemData

Smile

C1COCCN1C(C2=CNC3=C2C=C(C=C3)OCC4=CC=CC=C4)C(=O)[O-]

DOS

IR

Vibrations